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PUBCHEM-ZINC05792150

 MMsINC code: MMs03387774
Type: Neutral
Formula: C14H21NO2S
SMILES:   S(=O)(=O)(N(C\C=C\CCCC)C)c1ccccc1
InChI:   InChI=1/C14H21NO2S/c1-3-4-5-6-10-13-15(2)18(16,17)14-11-8-7-9-12-14/h6-12H,3-5,13H2,1-2H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.393 g/mol  logS: -3.67073  SlogP: 3.0535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13129  Sterimol/B1: 3.37011  Sterimol/B2: 4.21388  Sterimol/B3: 4.91632
  Sterimol/B4: 5.16532  Sterimol/L: 13.3232 
 
 Surface and Volume Properties
  Accessible surface: 476.806  Positive charged surface: 312.033  Negative charged surface: 164.773  Volume: 270.625
  Hydrophobic surface: 374.009  Hydrophilic surface: 102.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.